Webb28 nov. 2024 · Symmetry-adapted perturbation theory (SAPT) is a well-established method to compute accurate intermolecular interaction … WebbSymmetry-adapted perturbation theory (SAPT) is a method for computational studies of noncovalent interactions between molecules. This method will be discussed here from the perspective of establishing the paradigm for understanding mechanisms of intermolecular interactions. SAPT interaction energies are obtained as sums of several contributions. …
12.8 Symmetry-Adapted Perturbation Theory (SAPT)
Webb7 mars 2014 · A systematic examination of the computational expense and accuracy of Symmetry-Adapted Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is provided with respect to both method [SAPT0, DFT-SAPT, SAPT2, SAPT2+, SAPT2+(3), and SAPT2+3; with and without CCD dispersion f … WebbSymmetry-adapted perturbation theory (SAPT) is a theory of intermolecular interactions. When computing intermolecular interaction energies one typically computes the energy … dallas cowboys satin jacket
Assessment of SAPT (DFT) with meta-GGA functionals
Webb11 feb. 1999 · A four-dimensional intermolecular potential energy surface for the carbon dioxide dimer has been computed using the many-body symmetry-adapted perturbation theory (SAPT) and a large 5s3p2d1f basis set including bond functions. The SAPT level applied is approximately equivalent to the supermolecular many-body perturbation … Webb28 jan. 2016 · Symmetry-adapted perturbation theory (SAPT) provides a means of directly computing the noncovalent interaction between two molecules, that is, the interaction energy is determined without computing the total energy of the monomers or dimer. In addition, SAPT provides a decomposition of the interaction energy into physically … WebbQuantum theory of atoms-in-molecules (QTAIM) descriptors and other HB indices were calculated based on high-quality density functional theory wave functions. We propose a … birches head students